============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. HIS 2 0.900 -12.624 8.256 6.946 -99.200 -91.000 TRP 8 1.040 -1.647 -2.756 2.347 -99.200 -91.000 TRP6 8 1.020 0.624 -2.363 1.842 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gqeA2 GLY 0 HA2 0.07 -0.02 0.21 -0.51 4.01 3.75 2gqeA2 GLY 0 HA3 0.13 -0.04 0.16 -0.51 4.01 3.76 2gqeA2 HIS 1 H 0.16 0.22 0.11 -0.55 8.41 8.36 2gqeA2 HIS 1 HA -0.00 0.16 0.96 -0.75 4.63 5.00 2gqeA2 HIS 1 HB2 -0.00 0.02 0.11 -0.04 3.26 3.36 2gqeA2 HIS 1 HB3 -0.00 -0.05 -0.04 -0.04 3.20 3.06 2gqeA2 HIS 1 HD2 -0.01 -0.04 -0.04 -0.04 6.97 6.84 2gqeA2 HIS 1 HE1 -0.00 0.00 -0.07 -0.04 7.75 7.64 2gqeA2 MET 2 H -0.02 0.18 0.06 -0.55 8.47 8.15 2gqeA2 MET 2 HA 0.03 0.18 0.57 -0.75 4.52 4.55 2gqeA2 MET 2 HB2 -0.01 -0.01 0.18 -0.04 2.15 2.27 2gqeA2 MET 2 HB3 0.01 -0.03 0.20 -0.04 2.03 2.17 2gqeA2 MET 2 HG2 -0.01 0.04 -0.07 -0.04 2.63 2.55 2gqeA2 MET 2 HG3 -0.00 -0.00 0.02 -0.04 2.56 2.53 2gqeA2 MET 2 HE3 0.01 -0.01 -0.02 -0.04 2.10 2.05 2gqeA2 VAL 3 H 0.06 0.65 -0.21 -0.55 8.24 8.19 2gqeA2 VAL 3 HA 0.04 0.05 0.84 -0.75 4.13 4.31 2gqeA2 VAL 3 HB 0.07 0.05 -0.08 -0.04 2.12 2.13 2gqeA2 VAL 3 HG13 0.03 -0.05 -0.14 -0.04 0.97 0.77 2gqeA2 VAL 3 HG23 0.03 0.00 -0.14 -0.04 0.95 0.81 2gqeA2 ILE 4 H 0.05 -0.01 0.17 -0.55 8.25 7.91 2gqeA2 ILE 4 HA 0.03 0.27 0.93 -0.75 4.18 4.66 2gqeA2 ILE 4 HB 0.04 -0.00 -0.01 -0.04 1.89 1.88 2gqeA2 ILE 4 HG12 0.04 -0.15 -0.42 -0.04 1.49 0.91 2gqeA2 ILE 4 HG13 0.03 0.03 -0.09 -0.04 1.21 1.14 2gqeA2 ILE 4 HG23 0.03 0.01 0.08 -0.04 0.93 1.01 2gqeA2 ILE 4 HD13 0.03 0.04 -0.05 -0.04 0.88 0.85 2gqeA2 GLY 5 H 0.06 -0.18 0.10 -0.55 8.43 7.87 2gqeA2 GLY 5 HA2 0.06 0.10 0.34 -0.51 4.01 4.00 2gqeA2 GLY 5 HA3 0.08 0.13 0.48 -0.51 4.01 4.19 2gqeA2 THR 6 H 0.05 0.05 0.11 -0.55 8.28 7.94 2gqeA2 THR 6 HA 0.05 0.11 0.62 -0.75 4.39 4.41 2gqeA2 THR 6 HB -0.13 0.03 -0.09 -0.04 4.32 4.09 2gqeA2 THR 6 HG23 -0.02 -0.06 -0.07 -0.04 1.22 1.02 2gqeA2 TRP 7 H -0.31 0.45 0.29 -0.55 7.97 7.86 2gqeA2 TRP 7 HA 0.00 0.17 0.89 -0.75 4.62 4.93 2gqeA2 TRP 7 HB2 0.00 0.03 -0.06 -0.04 3.23 3.16 2gqeA2 TRP 7 HB3 0.00 0.08 0.02 -0.04 3.23 3.29 2gqeA2 TRP 7 HD1 0.00 0.05 -0.09 -0.04 7.22 7.14 2gqeA2 TRP 7 HE1 0.00 0.35 -0.18 -0.04 10.20 10.33 2gqeA2 TRP 7 HE3 0.00 0.06 -0.34 -0.04 7.59 7.27 2gqeA2 TRP 7 HZ2 0.00 0.04 -0.36 -0.04 7.44 7.08 2gqeA2 TRP 7 HZ3 0.00 -0.09 -0.20 -0.04 7.13 6.80 2gqeA2 TRP 7 HH2 0.00 -0.16 -0.62 -0.04 7.19 6.38 2gqeA2 ASP 8 H 0.16 0.21 0.15 -0.55 8.40 8.37 2gqeA2 ASP 8 HA -0.07 0.05 0.70 -0.75 4.63 4.55 2gqeA2 ASP 8 HB2 0.05 0.09 0.06 -0.04 2.71 2.87 2gqeA2 ASP 8 HB3 -0.00 -0.04 -0.05 -0.04 2.70 2.57 2gqeA2 CYS 9 H -0.04 0.36 0.13 -0.55 8.50 8.41 2gqeA2 CYS 9 HA 0.21 0.15 0.36 -0.75 4.58 4.54 2gqeA2 CYS 9 HB2 -0.01 0.33 0.30 -0.04 2.97 3.54 2gqeA2 CYS 9 HB3 0.02 -0.29 0.17 -0.04 2.97 2.83 2gqeA2 ASP 10 H 0.09 0.01 0.20 -0.55 8.40 8.16 2gqeA2 ASP 10 HA 0.04 0.26 0.77 -0.75 4.63 4.95 2gqeA2 ASP 10 HB2 0.06 0.11 -0.08 -0.04 2.71 2.77 2gqeA2 ASP 10 HB3 0.05 -0.02 0.03 -0.04 2.70 2.73 2gqeA2 THR 11 H 0.05 -0.29 0.15 -0.55 8.28 7.63 2gqeA2 THR 11 HA 0.02 0.33 0.94 -0.75 4.39 4.93 2gqeA2 THR 11 HB 0.04 -0.16 0.12 -0.04 4.32 4.28 2gqeA2 THR 11 HG23 0.02 0.02 -0.14 -0.04 1.22 1.08 2gqeA2 CYS 12 H 0.03 -0.10 0.16 -0.55 8.50 8.04 2gqeA2 CYS 12 HA 0.01 0.29 0.68 -0.75 4.58 4.81 2gqeA2 CYS 12 HB2 0.00 0.14 0.02 -0.04 2.97 3.08 2gqeA2 CYS 12 HB3 0.01 -0.03 0.05 -0.04 2.97 2.96 2gqeA2 LEU 13 H 0.01 -0.26 -0.16 -0.55 8.37 7.42 2gqeA2 LEU 13 HA 0.00 0.05 0.13 -0.75 4.35 3.78 2gqeA2 LEU 13 HB2 -0.01 0.19 0.37 -0.04 1.64 2.15 2gqeA2 LEU 13 HB3 -0.00 -0.00 0.01 -0.04 1.64 1.60 2gqeA2 LEU 13 HG 0.00 0.11 -0.83 -0.04 1.64 0.88 2gqeA2 LEU 13 HD13 0.00 0.00 -0.11 -0.04 0.93 0.79 2gqeA2 LEU 13 HD23 0.01 -0.01 -0.45 -0.04 0.89 0.40 2gqeA2 VAL 14 H -0.03 -0.02 0.10 -0.55 8.24 7.74 2gqeA2 VAL 14 HA -0.07 0.22 0.73 -0.75 4.13 4.26 2gqeA2 VAL 14 HB -0.08 -0.23 -0.02 -0.04 2.12 1.75 2gqeA2 VAL 14 HG13 -0.12 -0.00 -0.08 -0.04 0.97 0.73 2gqeA2 VAL 14 HG23 -0.04 0.05 -0.41 -0.04 0.95 0.51 2gqeA2 GLN 15 H -0.11 0.19 0.13 -0.55 8.47 8.13 2gqeA2 GLN 15 HA -0.24 0.23 0.68 -0.75 4.36 4.27 2gqeA2 GLN 15 HB2 -0.12 0.00 0.03 -0.04 2.15 2.02 2gqeA2 GLN 15 HB3 -0.14 0.04 -0.09 -0.04 2.02 1.79 2gqeA2 GLN 15 HG2 -0.05 0.06 -0.07 -0.04 2.40 2.29 2gqeA2 GLN 15 HG3 -0.07 -0.03 -0.12 -0.04 2.39 2.14 2gqeA2 GLN 15 HE21 -0.03 0.03 -0.09 -0.04 6.97 6.84 2gqeA2 GLN 15 HE22 -0.03 0.07 -0.07 -0.04 7.69 7.63 2gqeA2 ASN 16 H -0.64 0.57 0.29 -0.55 8.53 8.21 2gqeA2 ASN 16 HA -0.37 0.12 0.78 -0.75 4.76 4.54 2gqeA2 ASN 16 HB2 -2.00 0.10 -0.05 -0.04 2.88 0.89 2gqeA2 ASN 16 HB3 -0.52 -0.00 0.15 -0.04 2.79 2.37 2gqeA2 ASN 16 HD21 -1.41 0.41 0.14 -0.04 7.03 6.13 2gqeA2 ASN 16 HD22 -0.60 0.09 0.01 -0.04 7.74 7.20 2gqeA2 LYS 17 H -0.16 0.15 0.19 -0.55 8.42 8.03 2gqeA2 LYS 17 HA -0.01 0.07 0.58 -0.75 4.32 4.20 2gqeA2 LYS 17 HB2 0.04 0.08 0.19 -0.04 1.87 2.14 2gqeA2 LYS 17 HB3 -0.02 0.06 0.18 -0.04 1.79 1.97 2gqeA2 LYS 17 HG2 0.04 0.02 0.10 -0.04 1.46 1.58 2gqeA2 LYS 17 HG3 0.12 -0.32 -0.19 -0.04 1.46 1.03 2gqeA2 LYS 17 HD2 0.04 0.04 0.00 -0.04 1.69 1.73 2gqeA2 LYS 17 HD3 0.02 0.06 0.04 -0.04 1.68 1.76 2gqeA2 LYS 17 HE2 0.07 -0.02 -0.41 -0.04 2.99 2.58 2gqeA2 LYS 17 HE3 0.03 0.07 -0.07 -0.04 2.99 2.98 2gqeA2 PRO 18 HA 0.46 0.17 0.41 -0.51 4.44 4.96 2gqeA2 PRO 18 HB2 0.11 0.08 -0.00 -0.04 2.28 2.42 2gqeA2 PRO 18 HB3 0.20 0.32 0.07 -0.04 2.02 2.57 2gqeA2 PRO 18 HG2 0.09 0.10 -0.01 -0.04 2.03 2.17 2gqeA2 PRO 18 HG3 0.10 -0.16 -0.03 -0.04 2.03 1.90 2gqeA2 PRO 18 HD2 0.08 0.11 0.25 -0.04 3.68 4.09 2gqeA2 PRO 18 HD3 0.12 0.10 -0.13 -0.04 3.65 3.69 2gqeA2 GLU 19 H 0.14 -0.05 -0.48 -0.55 8.60 7.67 2gqeA2 GLU 19 HA 0.07 0.19 0.60 -0.75 4.29 4.39 2gqeA2 GLU 19 HB2 0.06 -0.01 -0.04 -0.04 2.09 2.05 2gqeA2 GLU 19 HB3 0.05 0.04 0.09 -0.04 1.99 2.13 2gqeA2 GLU 19 HG2 0.07 -0.14 0.01 -0.04 2.34 2.24 2gqeA2 GLU 19 HG3 0.04 0.05 -0.01 -0.04 2.34 2.37 2gqeA2 ALA 20 H 0.25 0.21 -0.39 -0.55 8.40 7.92 2gqeA2 ALA 20 HA 0.12 0.12 0.63 -0.75 4.34 4.44 2gqeA2 ALA 20 HB3 0.24 -0.00 0.11 -0.04 1.41 1.72 2gqeA2 ILE 21 H 0.14 0.03 0.19 -0.55 8.25 8.06 2gqeA2 ILE 21 HA 0.01 0.28 0.90 -0.75 4.18 4.62 2gqeA2 ILE 21 HB 0.02 0.06 -0.00 -0.04 1.89 1.93 2gqeA2 ILE 21 HG12 0.01 -0.01 -0.00 -0.04 1.49 1.44 2gqeA2 ILE 21 HG13 0.02 -0.05 -0.15 -0.04 1.21 0.99 2gqeA2 ILE 21 HG23 0.06 -0.01 0.03 -0.04 0.93 0.96 2gqeA2 ILE 21 HD13 -0.04 0.02 0.12 -0.04 0.88 0.93 2gqeA2 LYS 22 H 0.23 -0.00 0.17 -0.55 8.42 8.26 2gqeA2 LYS 22 HA 0.28 0.20 0.81 -0.75 4.32 4.84 2gqeA2 LYS 22 HB2 0.13 -0.10 -0.14 -0.04 1.87 1.72 2gqeA2 LYS 22 HB3 0.09 0.04 -0.21 -0.04 1.79 1.67 2gqeA2 LYS 22 HG2 0.10 -0.16 -0.06 -0.04 1.46 1.29 2gqeA2 LYS 22 HG3 0.09 0.12 -0.16 -0.04 1.46 1.47 2gqeA2 LYS 22 HD2 0.05 0.05 -0.11 -0.04 1.69 1.64 2gqeA2 LYS 22 HD3 0.05 0.02 -0.13 -0.04 1.68 1.58 2gqeA2 LYS 22 HE2 0.04 -0.00 -0.05 -0.04 2.99 2.94 2gqeA2 LYS 22 HE3 0.03 0.03 -0.04 -0.04 2.99 2.96 2gqeA2 CYS 23 H 0.27 0.43 0.25 -0.55 8.50 8.90 2gqeA2 CYS 23 HA -0.11 0.19 0.49 -0.75 4.58 4.40 2gqeA2 CYS 23 HB2 0.17 0.18 0.22 -0.04 2.97 3.49 2gqeA2 CYS 23 HB3 0.05 -0.42 0.21 -0.04 2.97 2.77 2gqeA2 VAL 24 H -0.13 0.21 0.14 -0.55 8.24 7.92 2gqeA2 VAL 24 HA -0.01 0.26 0.80 -0.75 4.13 4.42 2gqeA2 VAL 24 HB -0.07 -0.00 0.11 -0.04 2.12 2.12 2gqeA2 VAL 24 HG13 -0.09 0.00 0.02 -0.04 0.97 0.86 2gqeA2 VAL 24 HG23 -0.03 0.02 0.13 -0.04 0.95 1.03 2gqeA2 ALA 25 H -0.03 -0.29 -0.25 -0.55 8.40 7.29 2gqeA2 ALA 25 HA -0.02 0.31 0.85 -0.75 4.34 4.72 2gqeA2 ALA 25 HB3 -0.04 0.01 -0.04 -0.04 1.41 1.30 2gqeA2 CYS 26 H 0.00 -0.19 0.10 -0.55 8.50 7.86 2gqeA2 CYS 26 HA 0.01 0.34 0.85 -0.75 4.58 5.03 2gqeA2 CYS 26 HB2 0.02 0.12 0.06 -0.04 2.97 3.13 2gqeA2 CYS 26 HB3 0.01 -0.01 -0.02 -0.04 2.97 2.91 2gqeA2 GLU 27 H 0.03 -0.27 -0.09 -0.55 8.60 7.72 2gqeA2 GLU 27 HA 0.06 0.26 0.31 -0.75 4.29 4.16 2gqeA2 GLU 27 HB2 0.03 0.14 0.32 -0.04 2.09 2.54 2gqeA2 GLU 27 HB3 0.03 0.00 0.09 -0.04 1.99 2.07 2gqeA2 GLU 27 HG2 0.02 -0.08 -0.49 -0.04 2.34 1.76 2gqeA2 GLU 27 HG3 0.02 0.16 -0.73 -0.04 2.34 1.75 2gqeA2 THR 28 H 0.10 -0.19 0.09 -0.55 8.28 7.74 2gqeA2 THR 28 HA 0.07 0.31 0.68 -0.75 4.39 4.69 2gqeA2 THR 28 HB 0.13 -0.23 0.09 -0.04 4.32 4.27 2gqeA2 THR 28 HG23 0.16 0.04 -0.27 -0.04 1.22 1.11 2gqeA2 PRO 29 HA 0.02 0.09 0.52 -0.51 4.44 4.56 2gqeA2 PRO 29 HB2 -0.02 0.14 0.03 -0.04 2.28 2.38 2gqeA2 PRO 29 HB3 0.00 0.02 0.12 -0.04 2.02 2.12 2gqeA2 PRO 29 HG2 0.00 0.01 0.13 -0.04 2.03 2.13 2gqeA2 PRO 29 HG3 0.01 0.04 0.10 -0.04 2.03 2.14 2gqeA2 PRO 29 HD2 0.04 0.00 0.21 -0.04 3.68 3.89 2gqeA2 PRO 29 HD3 0.03 0.22 0.24 -0.04 3.65 4.10 2gqeA2 LYS 30 H -0.07 0.52 0.45 -0.55 8.42 8.77 2gqeA2 LYS 30 HA -0.60 -0.07 0.28 -0.75 4.32 3.18 2gqeA2 LYS 30 HB2 -0.75 -0.16 -0.28 -0.04 1.87 0.64 2gqeA2 LYS 30 HB3 -0.30 0.16 0.09 -0.04 1.79 1.70 2gqeA2 LYS 30 HG2 -0.63 -0.01 -0.26 -0.04 1.46 0.51 2gqeA2 LYS 30 HG3 -1.78 -0.10 -0.09 -0.04 1.46 -0.55 2gqeA2 LYS 30 HD2 -0.27 0.02 -0.01 -0.04 1.69 1.40 2gqeA2 LYS 30 HD3 -0.35 -0.06 -0.08 -0.04 1.68 1.15 2gqeA2 LYS 30 HE2 -0.70 -0.15 -0.05 -0.04 2.99 2.05 2gqeA2 LYS 30 HE3 -0.15 -0.01 -0.18 -0.04 2.99 2.61 2gqeA2 PRO 31 HA -0.13 0.13 0.24 -0.51 4.44 4.17 2gqeA2 PRO 31 HB2 -0.12 0.02 0.06 -0.04 2.28 2.20 2gqeA2 PRO 31 HB3 -0.10 0.02 0.06 -0.04 2.02 1.95 2gqeA2 PRO 31 HG2 -0.30 0.04 0.03 -0.04 2.03 1.77 2gqeA2 PRO 31 HG3 -0.15 0.02 0.03 -0.04 2.03 1.89 2gqeA2 PRO 31 HD2 -0.91 0.07 0.10 -0.04 3.68 2.90 2gqeA2 PRO 31 HD3 -0.30 0.10 0.10 -0.04 3.65 3.51